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1.

Вид документа : Статья из журнала
Шифр издания : 54/A 67
Автор(ы) : Tinte S., Stachiotti M. G., Rodriguez C. O., Novikov D. L., Christensen N. E.
Заглавие : Applications of the generalized gradient approximation to ferroelectric perovskites
Место публикации : Physical Review B. - 1998. - V. 58, N 18. - С. 11959-11963. - ISSN 0163-1829. - ISSN 0163-1829
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): ферроэлектрики--перовскиты--физико-химические свойства--свойства физико-химические--магнитные свойства--свойства магнитные
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2.

Вид документа : Статья из журнала
Шифр издания : 54/B 22
Автор(ы) : Shein I. R., Shein K. I., Kozhevnikov V. L., Ivanovskii A. L.
Заглавие : Band structure and the magnetic and elastic properties of SrFeO3 and LaFeO3 perovskites
Место публикации : Physics of the Solid State. - 2005. - Vol. 47, № 11. - С. 2082-2088
Примечания : Bibliogr. : p. 2087 (33 назв.)
ISSN: 1063-7834
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): оксиферрат стронция--оксиферрат лантана--перовскиты--антиферромагнетики
Аннотация: The band structure and the magnetic and elastic characteristics of SrFeO3 and LaFeO3 perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the singlesite Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0–50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO3 compound and the antiferromagnetic insulator state of the G type for the LaFeO3 compound
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3.

Вид документа : Статья из журнала
Шифр издания : 54/C 91
Автор(ы) : Teplykh A. E., Pirogov A. N., Men'shikov A. Z., Bazuev G. V.
Заглавие : Crystal Structure and Magnetic State of the LaMn1 – xVxO3 Perovskites
Место публикации : Physics of the Solid State. - 2000. - Vol. 42, № 12. - С. 2241-2249: il.
Примечания : Bibliogr. : p. 2249 (16 ref.)
ISSN: 1063-7834
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): кристаллическая структура--магнетизм--перовскиты--манганиты
Аннотация: The crystal structure and the magnetic state of polycrystalline LaMn1 – xVxO3 (0.1 x 0.9) compounds have been studied by x-ray and neutron diffraction methods, as well as by magnetization and ac susceptibility measurements. It is shown that substitution of vanadium for manganese ions leaves the orthorhombic crystal structure of the compounds (space group Pnma) unchanged. The magnetic structure is observed to&&change from a canted antiferromagnetic ordering (wavevector k 0.8; at this transition occurs through an intermediate state exhibiting spin-glass properties
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4.

Вид документа : Статья из журнала
Шифр издания : 54/D 30
Автор(ы) : Naumovich E. N., Patrakeev M. V., Kharton V. V., Islam M. S., Yaremchenko A. A., Frade J. R., Marques F. M. B.
Заглавие : Defect interactions in La0.3Sr0.7Fe(M')O3-delta (M' = Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-delta diagrams
Параллельн. заглавия :Defect interactions in La0.3Sr0.7Fe(M')O3-delta (M' = Al, Ga) perovskites: Atomistic simulations and analysis of p(O2)-T-delta diagrams
Место публикации : Solid State Ionics. - 2006. - V. 177, N 5-6. - С. 457-470. - ISSN 0167-2738. - ISSN 0167-2738
Примечания : Библиогр.: с. 469-470 (39 назв.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Atomistic modelling showed that a key factor affecting the p(O2) dependencies of point defect chemical potentials in perovskite-type La0.3Sr0.7Fe1-xM'xO3-delta (M' = Ga, Al; x = 0-0.4) under oxidizing conditions, relates to the coulombic repulsion between oxygen vacancies and/or electron holes. The configurations of A- and B-site cations with stable oxidation states have no essential influence on energetics of the mobile charge carriers, whereas the electrons formed due to iron disproportionation are expected to form defect pair clusters with oxygen vacancies. These results were used to develop thermodynamic models, adequately describing the p(O2)-T-delta diagrams of La0.3Sr0.7Fe(M')O3-delta determined by the coulometric titration technique at 923-1223 K in the oxygen partial pressure range from 1 x 10(-5) to 0.5 atm. The thermodynamic functions governing the oxygen intercalation process were found independent of the defect concentration.Doping with aluminum and gallium leads to increasing oxygen deficiency and induces substantial changes in the behavior of iron cations, increasing the tendencies to disproportionation and hole localization. Despite similar oxygen nonstoichiometry in the Al- and Ga-substituted ferrites at a given dopant content, the latter tendency is more pronounced in the case of aluminum-containing perovskites
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5.

Вид документа : Статья из журнала
Шифр издания : 54/E 27
Автор(ы) : Petrik M. V., Medvedeva N. I., Kadyrova N. I., Zainulin Yu. G., Ivanovskii A. L.
Заглавие : Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Perovskite-Like High Pressure Phase ErCu3V4O12
Место публикации : Physics of the Solid State. - 2010. - vol. 52, № 8. - С. 1709-1713: il.
Примечания : Bibliogr. : p. 1713 (22 ref.)
ISSN: 1063-7834
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): перовскиты--электронная корреляция--стехиометрия
Аннотация: The electronic structure and magnetic properties of double perovskite ErCu3V4O12 have been investigated in the framework of the projector augmented wave method. It has been shown that the electron correlations play an important role: the calculations in the one electron approximation predict that the ground state of ErCu3V4O12 is a magnetic metallic state, while with the inclusion of electron–electron correlations, it is a ferrimagnetic semimetallic state. It has been found that the magnetic Cu–Cu and V–V couplings are ferromagnetic and that the Cu–V magnetic coupling is antiferromagnetic
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6.

Вид документа : Статья из журнала
Шифр издания : 54/E 43
Автор(ы) : Bannikov V. V., Shein I. R., Kozhevnikov V. L., Ivanovskii A. L.
Заглавие : Electronic structure and magnetic properties of double perovskites Sr2FeMO6 (M = Sc, Ti, ..., Ni, Cu) according to the data of FLAPW-GGA band structure calculations
Место публикации : Journal of Structural Chemistry. - 2008. - Vol. 49, № 5. - С. 781-787: il.
Примечания : Bibliogr. : p. 786-787 (23 ref.)
ISSN: 0022-4766
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): sr2femo6--двойные перовскиты--магнетизм--моделирование
Аннотация: Changes in the electronic structure and magnetic characteristics of Sr2FeMO6 double perovskites were studied by the FLAPW-GGA ab initio band structure method in relation to the type of the cation M = Sc, Ti, ..., Ni, Cu
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7.

Вид документа : Статья из журнала
Шифр издания : 54/E 43
Автор(ы) : Novikov D. L., Freeman A. J., Poeppelmeier K. R., Zhukov V. P.
Заглавие : Electronic structure of perovskite related La2CuSnO6
Место публикации : Physica C. - 1995. - V. 252, N 1-2. - С. 7-12. - ISSN 0921-4534. - ISSN 0921-4534
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): структура электронная--электронная структура--перовскиты--la2cusno6--сверхпроводимость--легирование--зонная структура--структура зонная--кристаллическая структура--структура кристаллическая--деформации--la--cu--sn--лантан--медь--олово
Аннотация: Рассчитана зонная структура La2CuSnO6 в реальной и идеальной кристаллических структурах. Обсуждена природа деформации решетки и путь перевода в сверхпроводящее состояние путем легирования. Сделан вывод, что температура перехода в сверхпроводящее состояние не должна быть высокой
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8.

Вид документа : Статья из журнала
Шифр издания : 54/I-61
Автор(ы) : Sadykov A. F., Piskunov Yu. V., Ogloblichev V. V., Arapova I. Yu., Gerashchenko A. P., Buzlukov A. L., Verkhovskii S. V., Leonidov I. A.
Заглавие : Inhomogeneous State of the Electron System in BaPb1 – xSbxO3 Superconducting Perovskites: The 207Pb NMR Study
Место публикации : JETP Letters. - 2010. - Vol. 91, № 5. - С. 245-250: il.
Примечания : Bibliogr. : p. 249-250 (31 ref.)
ISSN: 0021-3640
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): перовскиты--свинец--сверхпроводимость
Аннотация: Comprehensive measurements of the 207Pb NMR spectra, Knight shifts 207Ks, spin–lattice relaxation rate, and the Pb spin echo decay 207E(2t) in BaPb1 – xSbxO3 superconducting oxides (x ≤ 0.33) have been performed. A considerable increase in the shift distribution width when Sb is substituted for Pb indicates the formation of the inhomogeneous state of the electron system in the oxide conduction band. The shift magnitude proportional to the density of states near the Fermi energy, 207Ks ∝ N(EF), reaches its maximum in the compounds with x = 0.18–0.25 with the maximum temperatures Tc of the superconducting transition. In the BaPb1 – xSbxO3 compounds, the Korringa relation is met, indicating that all of the samples are in the metal phase. The data on the Pb spin echo decay and the relevant estimates of the indirect coupling constants of the nuclei of the nearest neighbor Pb atoms clearly demonstrate the development of the electron system state in the oxide metal phase, which is microscopically inhomogeneous over the crystal
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9.

Вид документа : Статья из журнала
Шифр издания : 54/I-98
Автор(ы) : Ivanovskii A. L., Medvedeva N. I., Novikov D. L.
Заглавие : Electronic properties of the Ti3AlN perovskite
Место публикации : Physics of the Solid State. - 1997. - Vol. 39, №6. - С. 929-931
Примечания : Библиогр. : с. 931 (11 ref.)
ISSN: 1063-7834
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): электронные свойства--перовскиты--переходные металлы--нитриды
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10.

Вид документа : Статья из журнала
Шифр издания : 54/L 55
Автор(ы) : Leonidov I. A., Patrakeev M. V., Kozhevnikov V. L.
Заглавие : The Thermodynamic Properties of Weakly Bound Oxygen and Electron Transport in Sr3Fe2O6 +δ under Oxidizing Conditions
Место публикации : Russian Journal of Physical Chemistry. - 2006. - Vol. 80, № 4. - С. P. 523-528: ил.
Примечания : Bibliogr. : p. 528 (14 ref.)
ISSN: 0036-0244
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): свойства термодинамические--оксиды--электронный транспорт--перовскиты--феррит стронция
Аннотация: The content of oxygen, electrical conductivity, and thermal electromotive force were measured for ferrite Sr3Fe2O6+delta over the oxygen partial pressure range 10(-4)-0.5 atm at 650-950C. The partial molar thermodynamic functions of weakly bound oxygen in the oxide structure were determined. Labile oxygen ions were characterized as an ensemble of weakly interacting particles. The predominant charge carriers under experimental conditions were electron holes. An analysis of conductivity was performed using the data on the oxygen content. The concentration, activation energy, and mobility of charge carriers were determined. The results can be satisfactorily interpreted using the polaron transfer model of conductivity taking into account the charge disproportionation reaction for iron ions, 2Fe(4+)=Fe(3+)+Fe(5+)
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11.

Вид документа : Статья из журнала
Шифр издания : 54/M 17
Автор(ы) : Chezhina N. V., Bodritskaya E. V., Zhuk N. A., Bannikov V. V., Shein I. R., Ivanovskii A. L.
Заглавие : Magnetic Properties and Electronic Structure of the LaGaO3 Perovskite Doped with Nickel
Место публикации : Physics of the Solid State. - 2008. - Vol. 50, № 11. - С. 2121-2126: il.
Примечания : Bibliogr. : p. 2126 (15 ref.)
ISSN: 1063-7834
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): твердые растворы--перовскиты--допирование--никель--галлат лантана
Аннотация: Solid solutions of the composition LaGa1 –xNixO3(0.014T1g spin equilibrium. An increase in the nickel concentration leads to an increase in the electron conduction of the solid solutions. The band structure of the LaGa0.5Ni0.5O3 model compound is calculated using the ab initio fullpotential linearized augmented-plane-wave method within the generalized gradient approximation (FLAPWGGA).It is shown that the dominant role in the variations observed in the magnetic and electrical properties of the nonmagnetic semiconductor LaGaO3 upon doping with nickel is played by the Ni 3d(eg ) states
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12.

Вид документа : Статья из журнала
Шифр издания : 54/M 17
Автор(ы) : Bannikov V. V., Shein I. R., Kozhevnikov V. L., Ivanovskii A. L.
Заглавие : Magnetism without magnetic ions in non-magnetic perovskites SrTiO3, SrZrO3 and SrSnO3
Место публикации : Journal of Magnetism and Magnetic Materials. - 2008. - Vol. 320, № 6. - С. 936-942
Примечания : Bibliogr. : p. 941-942 (46 ref.)
ISSN: 0304-8853
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): перовскиты--магнетизм--первопринципные расчеты
Аннотация: Using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential, we studied spin polarization induced by replacement of oxygen atoms by non-magnetic 2p impurities (B, C and N) in non-magnetic cubic SrMO3 perovskites, where M ¼ Ti, Zr and Sn. The results show that the magnetization may appear because of the spin–split impurity bands inside the energy gap of the insulating SrMO3 matrix. Large magnetic moments are found for the impurity centers. Smaller magnetic moments are induced on the oxygen atoms around impurities. It is shown that SrTiO3:C and SrSnO3:C should be magnetic semiconductors while other compounds in this series (SrTiO3:B, SrTiO3:N and SrZrO3:C) are expected to exhibit magnetic half-metallic or pseudo-half-metallic properties
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13.

Вид документа : Статья из журнала
Шифр издания : 54/M 76
Автор(ы) : Yaremchenko A. A., Kharton V. V., Naumovich E. N., Shestakov D. I., Chukharev V. F., Kovalevsky A. V., Shaula A. L., Patrakeev M. V., Frade J. R., Marques F. M. B.
Заглавие : Mixed conductivity, stability and thermomechanical properties of Ni-doped La(Ga, Mg)O3-delta
Параллельн. заглавия :Mixed conductivity, stability and thermomechanical properties of Ni-doped La(Ga, Mg)O3-delta
Место публикации : Solid State Ionics. - 2006. - V. 177, N 5-6. - С. 549-558. - ISSN 0167-2738. - ISSN 0167-2738
Примечания : Библиогр.: с. 558 (45 назв.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Perovskite-type LaGa0.65Mg0.15Ni0.20O3-delta exhibiting oxygen transport comparable to that in K2NiF4-type nickelates was characterized as a model material for ceramic membrane reactors, employing mechanical tests, dilatometry, oxygen permeability and faradaic efficiency measurements, thermogravimetry (TG), and determination of the total conductivity and Seebeck coefficient in the oxygen partial pressure range from 10(-15) Pa to 40 kPa. Within the phase stability domain which is similar to La2NiO4+delta, the defect chemistry of LaGa0.65Mg0.15Ni0.20O3-delta can be adequately described by the ideal solution model with oxygen vacancies and electron holes to be the only mobile defects, assuming that Ni(2+) may provide two energetically equivalent sites for hole location. This assumption is in agreement with the density of states, estimated from thermopower, and the coulometric titration and TG data suggesting Ni(4+) formation in air at T 1150 K. The hole conductivity prevailing under oxidizing conditions occurs via small-polaron mechanism as indicated by relatively low, temperature-activated mobility. The ionic transport increases with vacancy concentration on reducing p(O2) and becomes dominant at oxygen pressures below 10(-7)-10(-5) Pa. The average thermal expansion coefficients in air are 11.9 x 10(-6) and 18.4 x 10(-6) K(-1) at 370-850 and 850-1270 K, respectively. The chemical strain of LaGa0.65Mg0.15Ni0.20O3-delta ceramics at 1073-1123 K, induced by the oxygen partial pressure variations, is substantially lower compared to perovskite ferrites. The flexural strength determined by 3-point and 4-point bending tests is 167-189 MPa at room temperature and 85-97 MPa at 773-1173 K. The mechanical properties are almost independent of temperature and oxygen pressure at p(O2) = 1-2.1 x 10(4) Pa and 773-1173 K
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14.

Вид документа : Статья из журнала
Шифр издания : 54/N 30
Автор(ы) : Naumovich E. N., Kharton V. V., Yaremchenko A. A., Patrakeev M. V., Kellerman D. G., Logvinovich D. I., Kozhevnikov V. L.
Заглавие : Defect formation in LaGa(Mg,Ni)O3-delta: A statistical thermodynamic analysis validated by mixed conductivity and magnetic susceptibility measurements
Место публикации : Physical Review B: Condensed Matter and Materials Physics. - 2006. - Vol. 74, № 6. - С. 064105/1-064105/12
Примечания : Библиогр. : с. 064105/11 (55 назв.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): магнитная восприимчивость--проводимость--галлат лантана--перовскиты
Аннотация: A statistical thermodynamic approach to analyze defect thermodynamics in strongly nonideal solid solutions was proposed and validated by a case study focused on the oxygen intercalation processes in mixed-conducting LaGa0.65Mg0.15Ni0.20O3−delta perovskite. The oxygen nonstoichiometry of Ni-doped lanthanum gallate, measured by coulometric titration and thermogravimetric analysis at 923–1223 K in the oxygen partial pressure range 5 10−5 to 0.9 atm, indicates the coexistence of Ni2+, Ni3+, and Ni4+ oxidation states. The formation of tetravalent nickel was also confirmed by the magnetic susceptibility data at 77–600 K, and by the analysis of p-type electronic conductivity and Seebeck coefficient as function of the oxygen pressure at 1023–1223 K. The oxygen thermodynamics and the partial ionic and hole conductivities are strongly affected by the pointdefect interactions, primarily the Coulombic repulsion between oxygen vacancies and/or electron holes and the vacancy association with Mg2+ cations. These factors can be analyzed by introducing the defect interaction energy in the concentration-dependent part of defect chemical potentials expressed by the discrete Fermi-Dirac distribution, and taking into account the probabilities of local configurations calculated via binomial distributions
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15.

Вид документа :
Шифр издания : 54/N 52
Автор(ы) : Chupakhina T. I., Zaitseva N. A., Bazuev G. V., Zolotukhina L. V., Zabolotskaya E. V.
Заглавие : New Oxide Phases Ln2-xSr1+xCuMnO6.5 (Ln = Pr, Nd): Synthesis and Magnetic Properties
Место публикации : Russian Journal of Inorganic Chemistry. - 2007. - Vol. 52, № 7. - С. 985-990: il.
Примечания : Bibliogr. : p. 990 (20 ref.)
ISSN: 0036-0236
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): оксид марганца--перовскиты--магнитные свойства
Аннотация: New compounds Pr1.5Sr1.5CuMnO 6.5 and Nd1.5Sr1.5CuMnO6.5 with an An+1BnO3n+1(n= 2) structure have been synthesized. The magnetic susceptibility of both compounds follows the Curie–Weiss law above 300 K. Bellow this temperature, ESR detects the local ferromagnetic ordering of magnetic ion pairs
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16.

Вид документа : Статья из журнала
Шифр издания : 54/O-97
Автор(ы) : Suntsov A. Yu., Leonidov I. A., Markov A. A., Patrakeev M. V., Blinovskov Ya. N., Kozhevnikov V. L.
Заглавие : Oxygen Nonstoichiometry and the Thermodynamic and Structural Properties of Double Perovskites PrBaCo2-xCuxO5+δ
Место публикации : Russian Journal of Physical Chemistry A. - 2009. - Vol. 83, № 5. - С. 832-838: il.
Примечания : Bibliogr. : p. 838 (11 ref.)
ISSN: 0036-0244
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): нестехиометрия--двойные перовскиты--рзм--барий
Аннотация: The special features of the structure, electrophysical properties, and oxygen nonstoichiometry of new double perovskites PrBaCo2 –xCuxO5 +δ were studied. Within the homogeneity region with respect to copper 0 x≤1, solid solution samples had an orthorhombic structure (space group Pmmm) with the parameters ap×2ap×2ap, where ap≈3.8Å. The oxygen nonstoichiometry of PrBaCo2 –xCuxO5 +δ changes as the copper content increases approximately as δ ≈0.85 –x/2. The content of oxygen was measured by coulometric titration over wide temperature and oxygen pressure ranges. The partial thermodynamic functions of labile oxygen were calculated and the limits of the thermodynamic stability of the solid solution were established
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17.

Вид документа : Статья из журнала
Шифр издания : 54/O-97
Автор(ы) : Patrakeev M. V., Mitberg E. B., Lakhtin A. A., Leonidov I. A., Kozhevnikov V. L., Kharton V. V., Avdeev M., Marques M. B.
Заглавие : Oxygen Nonstoichiometry, Conductivity, and Seebeck Coefficient of La0.3Sr0.7Fe1-xGaxO2.65+delta Perovskites
Место публикации : Journal of Solid State Chemistry. - 2002. - V. 167, N 1. - С. 203-213. - ISSN 0022-4596. - ISSN 0022-4596
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): перовскиты--оксидная нестехиометрия--нестехиометрия оксидная--оксидная термодинамика--термодинамика оксидная--электронно-дырочная проводимость--ga--галлий--легировнные ферриты--ферриты легированные--энтальпия--энтропия
Аннотация: The total electrical conductivity and the Seebeck coefficient of perovskite phases La0.3Sr0.7Fe1-xGaxO2.65+delta (x = 0-0.4) were determined as functions of oxygen nonstoichiometry in the temperature range 650-950°C at oxygen partial pressures varying from 10-4 to 0.5 atm. Doping with gallium was found to decrease oxygen content, p-type electronic conduction and mobility of electron holes. The results on the oxygen nonstoichiometry and electrical properties clearly show that the role of gallium cations in the lattice is not passive, as it could be expected from the constant oxidation state of Ga3+. The nonstoichiometry dependencies of the partial molar enthalpy and entropy of oxygen in La0.3Sr0.7(Fe,Ga)O2.65+delta are indicative of local inhomogeneities, such as local lattice distortions or defect clusters, induced by gallium incorporation. Due to B-site cation disorder, this effect may be responsible for suppressing long-range ordering of oxygen vacancies and for enhanced stability of the perovskite phases at low oxygen pressures, confirmed by high-temperature X-ray diffraction and Seebeck coefficient data. The values of the electron-hole mobility in La0.3Sr0.7(Fe,Ga)O2.65+delta, which increases with temperature, suggest a small-polaron conduction mechanism
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18.

Вид документа : Статья из журнала
Шифр издания : 54/P 45
Автор(ы) : Kharton V. V., Shaulo A. L., Viskup A. P., Avdeev M., Yaremchenko A. A., Patrakeev M. V., Kurbakov A. I., Naumovich E. N., Marques F. M. B.
Заглавие : Perovskite-like system (Sr, La)(Fe, Ga)O3-delta: structure and ionic transport under oxidizing conditions
Место публикации : Solid State Ionics. - 2002. - V. 150, N 3-4. - С. 229-243. - ISSN 0167-2738. - ISSN 0167-2738
Примечания : Bibliogr.: p. 243 (50 ref.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: The maximum solid solubility of gallium in the perovskite-type La1-xSrxFe1-yGayO3-delta (x = 0.40 - 0.80; y = 0-0.60) was found to vary in the approximate range y = 0.25-0.45, decreasing when x increases. Crystal lattice of the perovskite phases, formed in atmospheric air, was studied by X-ray diffraction (XRD) and neutron diffraction and identified as cubic. Doping with Ga results in increasing unit cell volume, while the thermal expansion and total conductivity of (La, Sr)(Fe, Ga)O3-delta in air decrease with gallium additions. The average thermal expansion coefficients (TECs) are in the range (11.7-16.0) x 10(-6)K(-1) at 300-800 K and (19.3-26.7) x 10(-6)K(-1) at 800-1100 K. At oxygen partial pressures close to atmospheric air, the oxygen permeation fluxes through La1-xSrxFe1-yGayO3-delta (x = 0.7-0.8; y = 0.2-0.4) membranes are determined by the bulk ambipolar conductivity; the limiting effect of the oxygen surface exchange was found negligible. Decreasing strontium and gallium concentrations leads to a greater role of the exchange processes. As for many other perovskite systems, the oxygen ionic conductivity of La1-xSrxFe1-yGayO3-delta increases with strontium content up to x = 0.70 and decreases on further doping, probably due to association of oxygen vacancies. Incorporation of moderate amounts of gallium into the B sublattice results in increasing structural disorder, higher ionic conductivity at temperature below 1170 K, and lower activation energy for the ionic transport
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19.

Вид документа : Статья из журнала
Шифр издания : 54/S 53
Автор(ы) : Shein I. R., Ivanovskii A. L.
Заглавие : First principle prediction of vacancy-induced magnetism in non-magneticperovskite SrTiO3
Место публикации : Physics Letters A. - 2007. - Vol. 371. - С. P. 155-159: il.
Примечания : Bibliogr. : p. 159 (32 ref.)
ISSN: 0375-9601
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): вакансии решеток--структура электронная--магнетизм--перовскиты--srtio3
Аннотация: A theoretical study of magnetization in non-magnetic cubic perovskite SrTiO3 induced by vacancies in Sr, Ti and oxygen sublattices is presented using the full-potential linear augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) for the exchange correlation potential. The results show that the oxygen and titanium vacancies lead to the magnetization of non-magnetic perovskite SrTiO3 due to the spin-polarization of valence states for the Ti and O atoms, nearest to these vacancies. In result the insulating SrTiO3 becomes metallic-like with magnetic moments (per cell) 1.30 мB and 3.54 мB for non-stoichiometric SrTiO3.д and SrTi1-deltaO, respectively. On the contrary, our calculations reveal that for Sr vacancy the non-magnetic state of perovskite is retained, whereas the electronic spectrum of Sr1-deltaTiO3 also adopts metallic-like type
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20.

Вид документа : Статья из журнала
Шифр издания : 54/S 53
Автор(ы) : Shein I. R., Kozhevnikov V. L., Ivanovskii A. L.
Заглавие : First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3
Место публикации : Solid State Sciences. - 2008. - Vol. 10, № 2. - С. 217-225
Примечания : Bibliogr. : p. 224-225 (62 ref.)
ISSN: 1293-2558
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): перовскиты--упругость--керамика поликристаллическая--стронций
Аннотация: We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to investigate the systematic trends for structural, elastic and electronic properties of cubic SrMO3 perovskites’ family depending on the type of M cations (d0: Ti, Zr, d1: V, Nb and p: Sn). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline SrMO3 ceramics (in framework of the VoigteReusseHill approximation) are performed
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